-
Notifications
You must be signed in to change notification settings - Fork 0
/
duloxetine.mol2
93 lines (93 loc) · 4.24 KB
/
duloxetine.mol2
1
2
3
4
5
6
7
8
9
10
11
12
13
14
15
16
17
18
19
20
21
22
23
24
25
26
27
28
29
30
31
32
33
34
35
36
37
38
39
40
41
42
43
44
45
46
47
48
49
50
51
52
53
54
55
56
57
58
59
60
61
62
63
64
65
66
67
68
69
70
71
72
73
74
75
76
77
78
79
80
81
82
83
84
85
86
87
88
89
90
91
92
93
@<TRIPOS>MOLECULE
ZINC000001536779
41 43 1 0 0
SMALL
USER_CHARGES
@<TRIPOS>ATOM
1 C1 0.5857 0.9522 0.5013 C.3 1 ZINC000001536779 -0.0500
2 N2 0.3726 -0.4940 0.3564 N.4 1 ZINC000001536779 -0.5100
3 H3 0.8328 -0.8196 -0.4804 H 1 ZINC000001536779 0.4300
4 H4 0.7550 -0.9723 1.1583 H 1 ZINC000001536779 0.4300
5 C5 -1.0672 -0.7698 0.2623 C.3 1 ZINC000001536779 -0.0100
6 C6 -1.2891 -2.2761 0.1114 C.3 1 ZINC000001536779 -0.1400
7 C7 -2.7887 -2.5633 0.0134 C.3 1 ZINC000001536779 0.1700
8 H8 -3.2187 -1.9772 -0.7988 H 1 ZINC000001536779 0.1000
9 O9 -3.4230 -2.2092 1.2440 O.3 1 ZINC000001536779 -0.3100
10 C10 -4.7475 -1.9139 1.1923 C.ar 1 ZINC000001536779 0.1300
11 C11 -5.4145 -1.4408 2.3405 C.ar 1 ZINC000001536779 -0.0600
12 C12 -4.7359 -1.2633 3.5570 C.ar 1 ZINC000001536779 -0.1000
13 C13 -5.4128 -0.8041 4.6452 C.ar 1 ZINC000001536779 -0.1200
14 C14 -6.7722 -0.5064 4.5714 C.ar 1 ZINC000001536779 -0.1000
15 C15 -7.4623 -0.6666 3.4093 C.ar 1 ZINC000001536779 -0.1100
16 C16 -6.7967 -1.1382 2.2647 C.ar 1 ZINC000001536779 -0.0200
17 C17 -7.4757 -1.3156 1.0473 C.ar 1 ZINC000001536779 -0.1300
18 C18 -6.8006 -1.7741 -0.0428 C.ar 1 ZINC000001536779 -0.0800
19 C19 -5.4417 -2.0678 0.0252 C.ar 1 ZINC000001536779 -0.2100
20 C20 -3.0025 -4.0302 -0.2580 C.2 1 ZINC000001536779 -0.2500
21 C21 -3.1675 -4.5728 -1.4653 C.2 1 ZINC000001536779 -0.1100
22 C22 -3.3476 -5.9453 -1.4683 C.2 1 ZINC000001536779 -0.1400
23 C23 -3.3289 -6.5172 -0.2634 C.2 1 ZINC000001536779 -0.2000
24 S24 -3.0652 -5.2896 0.9682 S.3 1 ZINC000001536779 0.1500
25 H25 1.6540 1.1569 0.5711 H 1 ZINC000001536779 0.1300
26 H26 0.1726 1.4689 -0.3650 H 1 ZINC000001536779 0.1200
27 H27 0.0885 1.3039 1.4053 H 1 ZINC000001536779 0.1200
28 H28 -1.5644 -0.4181 1.1663 H 1 ZINC000001536779 0.1400
29 H29 -1.4803 -0.2531 -0.6040 H 1 ZINC000001536779 0.1300
30 H30 -0.7920 -2.6278 -0.7926 H 1 ZINC000001536779 0.1100
31 H31 -0.8761 -2.7928 0.9777 H 1 ZINC000001536779 0.1000
32 H32 -3.6825 -1.4903 3.6290 H 1 ZINC000001536779 0.1300
33 H33 -4.8886 -0.6689 5.5797 H 1 ZINC000001536779 0.1300
34 H34 -7.2858 -0.1435 5.4494 H 1 ZINC000001536779 0.1300
35 H35 -8.5158 -0.4325 3.3669 H 1 ZINC000001536779 0.1300
36 H36 -8.5294 -1.0896 0.9766 H 1 ZINC000001536779 0.1300
37 H37 -7.3274 -1.9090 -0.9760 H 1 ZINC000001536779 0.1300
38 H38 -4.9306 -2.4300 -0.8545 H 1 ZINC000001536779 0.1300
39 H39 -3.1613 -3.9857 -2.3718 H 1 ZINC000001536779 0.1400
40 H40 -3.4926 -6.5101 -2.3773 H 1 ZINC000001536779 0.1500
41 H41 -3.4530 -7.5731 -0.0735 H 1 ZINC000001536779 0.1700
@<TRIPOS>BOND
1 1 2 1
2 1 25 1
3 1 26 1
4 1 27 1
5 2 3 1
6 2 4 1
7 2 5 1
8 5 6 1
9 5 28 1
10 5 29 1
11 6 7 1
12 6 30 1
13 6 31 1
14 7 8 1
15 7 9 1
16 7 20 1
17 9 10 1
18 10 19 ar
19 10 11 ar
20 11 16 ar
21 11 12 ar
22 12 13 ar
23 12 32 1
24 13 14 ar
25 13 33 1
26 14 15 ar
27 14 34 1
28 15 16 ar
29 15 35 1
30 16 17 ar
31 17 18 ar
32 17 36 1
33 18 19 ar
34 18 37 1
35 19 38 1
36 20 24 1
37 20 21 2
38 21 22 1
39 21 39 1
40 22 23 2
41 22 40 1
42 23 24 1
43 23 41 1
@<TRIPOS>SUBSTRUCTURE
1 ZINC000001536779 1 RESIDUE 1 A ZIN 1